Crystallography Open Database

Information card for entry 4303517

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Coordinates	4303517.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ti(L_py)(OiPr)2
Formula	C30 H42 N4 O6 S2 Ti
Calculated formula	C30 H42 N4 O6 S2 Ti
SMILES	[Ti]123(OC(C)C)(OC(C)C)N(S(=O)(=O)c4ccc(cc4)C)CC[N]1(Cc1[n]3cccc1)CCN2S(=O)(=O)c1ccc(cc1)C
Title of publication	Sulfonamide-Supported Group 4 Catalysts for the Ring-Opening Polymerization of ε-Caprolactone and rac-Lactide
Authors of publication	Andrew D. Schwarz; Amber L. Thompson; Philip Mountford
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	10442 - 10454
a	8.9177 ± 0.0018 Å
b	9.6354 ± 0.0019 Å
c	36.811 ± 0.007 Å
α	90°
β	90 ± 0.03°
γ	90°
Cell volume	3163 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.142
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.2026
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179073 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/35.	4303517.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4303517.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303517.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303517.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4303517.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4303517.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303517.cif